ethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate

C23H25FN2O3 — CID 10222377

IUPACethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCC(=C2c3ccc(F)cc3OCc3cccnc32)CC1
InChIInChI=1S/C23H25FN2O3/c1-2-28-21(27)9-13-26-11-7-16(8-12-26)22-19-6-5-18(24)14-20(19)29-15-17-4-3-10-25-23(17)22/h3-6,10,14H,2,7-9,11-13,15H2,1H3
InChIKeyWMDWUBLUFBOTJB-UHFFFAOYSA-N
MW396.46 g/mol
LogP3.96
Rot. Bonds4

About ethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate

ethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate (PubChem CID 10222377) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is ethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate
PubChem CID10222377
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Nameethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCC(=C2c3ccc(F)cc3OCc3cccnc32)CC1
InChIInChI=1S/C23H25FN2O3/c1-2-28-21(27)9-13-26-11-7-16(8-12-26)22-19-6-5-18(24)14-20(19)29-15-17-4-3-10-25-23(17)22/h3-6,10,14H,2,7-9,11-13,15H2,1H3
InChIKeyWMDWUBLUFBOTJB-UHFFFAOYSA-N
XLogP3.96
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate with MolForge

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Related Compounds

ethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate;methanesulfonic acid
CID 11443277
3-[4-(9-acetyl-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoic acid
CID 10453117
8-methoxy-11-(1-methylpiperidin-4-ylidene)-5H-[1]benzoxepino[4,3-b]pyridine
CID 10358767
8-fluoro-11-(1-methylpiperidin-4-ylidene)-5H-[1]benzoxepino[3,4-b]pyridine
CID 10358036
3-[4-(5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propan-1-ol
CID 22980541
ethyl 4-(14-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate;14-fluoro-2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 158182660
8-chloro-11-[1-[(1-oxidopyridin-1-ium-4-yl)methyl]piperidin-4-ylidene]-5H-[1]benzoxepino[4,3-b]pyridine
CID 15780499
ethyl 4-(13,14-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate
CID 14885603
2-[[4-(3-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-2-methylbutanoic acid
CID 143131786
methyl 6-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]hexanoate
CID 178031502
CID 89157201
CID 89157201
ethyl 2-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-oxoacetate
CID 14554126

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate?
The IUPAC name of ethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate (CID 10222377) is ethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate is CCOC(=O)CCN1CCC(=C2c3ccc(F)cc3OCc3cccnc32)CC1.
What is the InChIKey of ethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate?
The InChIKey is WMDWUBLUFBOTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O3/c1-2-28-21(27)9-13-26-11-7-16(8-12-26)22-19-6-5-18(24)14-20(19)29-15-17-4-3-10-25-23(17)22/h3-6,10,14H,2,7-9,11-13,15H2,1H3.
What are the key properties of ethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate?
ethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate has a molecular weight of 396.46 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(8-fluoro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)piperidin-1-yl]propanoate is sourced from PubChem (CID 10222377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).